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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:47:57 UTC

Update Date

2022-03-07 03:18:06 UTC

HMDB ID

HMDB0112238

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9Z,11Z)-Octadecadienoyl-CoA

Description

(9Z,11Z)-Octadecadienoyl-CoA, also known as CoA(18:2(9Z,11Z)), belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (9Z,11Z)-Octadecadienoyl-CoA.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

            
  Mrv1652309151720242D          

 67 69  0  0  1  0            999 V2000
   15.7269  -12.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0595  -11.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4719  -12.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3920  -12.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6470  -12.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9569  -13.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812  -16.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667  -16.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522  -16.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378  -16.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951  -14.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522  -15.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951  -14.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662  -14.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806  -13.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096  -12.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951  -12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806  -12.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8661  -12.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240  -12.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740  -12.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239  -12.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490  -13.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990  -13.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490  -12.3516    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990  -12.3516    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -11.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620  -13.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370  -14.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9870  -14.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620  -14.3003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620  -15.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5115  -11.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1247  -12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8471  -11.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8390  -11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1247  -13.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6676  -11.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5536  -12.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392  -13.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5536  -13.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2680  -11.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385  -16.0642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529  -17.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674  -16.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5818  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2963  -16.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0108  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7253  -16.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4398  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8687  -16.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -16.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2332  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9477  -16.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6622  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3766  -16.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0911  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8055  -16.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5201  -16.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 56 57  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 58 59  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

HMDB0112238
     RDKit          3D
(9Z,11Z)-Octadecadienoyl-CoA
133135  0  0  0  0  0  0  0  0999 V2000
  -18.5680   -1.2589    3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7761   -0.0869    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6220   -0.6928    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7709    0.3781    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5909   -0.1651    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7003   -1.0070    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5172   -1.6412    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977   -1.6942   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3822   -1.0132   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7469   -1.0617   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4899   -1.7720   -3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5048   -0.7475   -3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1676    0.3258   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667   -0.2484   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.9516   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -0.0715   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793    1.0583   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.5025   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.1224    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.3496   -0.5031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.2696   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    2.7379   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    3.0350   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.7649   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.2711   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    3.0376    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    2.7754    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.3846    0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.3085    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.5648    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1022    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5986   -1.9133    1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.5753    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.9151   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -3.0870    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.4144    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.1052    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.1624    2.7281 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4273    1.6015    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.0131    4.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   -0.9232    2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -0.5941    1.2463 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5226    0.3348    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -2.0615    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    0.1146    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353    0.8302    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474    1.4209    1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3967    0.4038    1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    0.6457    0.8777 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4688   -0.5003    0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993   -0.5374    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255   -1.7922    0.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1808   -2.5210    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0644   -3.8139   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1944   -4.6483   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8716   -4.2621   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888   -3.4679   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9038   -2.2011   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667   -1.7096    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    1.3197   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3746    2.0758   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    2.2137   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7500    3.3431    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3524    4.7628   -0.2377 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.8628    5.7604    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.5205   -1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    5.4409   -1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0184   -1.6511    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4983   -2.0779    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6137   -0.9990    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3620    0.5682    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4277    0.4518    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1265   -1.3192    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0439   -1.2749    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4000    1.0944    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4123    0.9806    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1161    0.7915   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1218   -0.7301   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3542   -0.3403    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3497   -1.8203    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9748   -2.2511    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9638   -2.3077   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2749   -0.4376   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1735   -0.5136   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6687   -2.4680   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228   -2.3005   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -0.2947   -4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977   -1.3015   -3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584    1.1017   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0719    0.8689   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024   -1.0134   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2631    0.5010   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66132  1  0
 67133  1  0
M  END

            
  Mrv1652309151720242D          

 67 69  0  0  1  0            999 V2000
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  1 38  1  1  0  0  0
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 10  9  1  0  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112238

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-,12-11-/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
AHZCZESKRQDJSS-ULPQMKJOSA-N

> <FORMULA>
C39H66N7O17P3S

> <MOLECULAR_WEIGHT>
1029.97

> <EXACT_MASS>
1029.344875861

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
104.0023819812057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
0.7636033955187075

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
248.0831

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112238
     RDKit          3D
(9Z,11Z)-Octadecadienoyl-CoA
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      29.357 -22.443   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      28.111 -21.538   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.881 -23.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.865 -22.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.341 -23.908   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.786 -25.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.765 -29.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.151 -30.757   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.431 -30.757   0.000  0.00  0.00           N+0
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HETATM   11  O   UNK     0      12.764 -30.757   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.484 -27.677   0.000  0.00  0.00           C+0
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HETATM   22  O   UNK     0      12.817 -23.056   0.000  0.00  0.00           O+0
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HETATM   26  O   UNK     0      19.691 -21.516   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.691 -24.596   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.771 -21.516   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.771 -24.596   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      19.691 -23.056   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      22.771 -23.056   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      25.400 -21.967   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.436 -25.154   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.896 -26.694   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      27.976 -26.694   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      26.436 -26.694   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      26.436 -28.234   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      30.821 -21.967   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      31.966 -22.998   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.448 -20.561   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.299 -22.228   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      31.966 -24.538   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      32.980 -20.721   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      34.633 -22.998   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.300 -25.308   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      34.633 -24.538   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      35.967 -22.228   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      19.485 -29.987   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      20.819 -32.297   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.819 -30.757   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.152 -29.987   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.486 -30.757   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.820 -29.987   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.153 -30.757   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.487 -29.987   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.821 -30.757   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.155 -29.986   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.488 -30.756   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.028 -30.756   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.362 -29.986   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.902 -29.986   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.236 -30.756   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      38.569 -29.986   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      39.903 -30.756   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      41.237 -29.986   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.570 -30.756   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      43.904 -29.986   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   58   56                                                       
CONECT   58   57   59                                                       
CONECT   59   60   58                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0112238
HETATM    1  C1  UNL     1     -18.568  -1.259   3.106  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.776  -0.087   2.570  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.622  -0.693   1.745  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.771   0.378   1.169  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.591  -0.165   0.320  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.700  -1.007   1.113  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.517  -1.641   0.634  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.898  -1.694  -0.509  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.382  -1.013  -1.666  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.747  -1.062  -2.812  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.490  -1.772  -3.116  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.505  -0.748  -3.652  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.168   0.326  -2.675  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.467  -0.248  -1.480  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.187  -0.952  -1.901  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.223  -0.072  -2.604  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.779   1.058  -1.717  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.077   0.502  -0.533  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.645   0.122   0.473  1.00  0.00           O  
HETATM   20  S1  UNL     1      -3.274   0.350  -0.503  1.00  0.00           S  
HETATM   21  C19 UNL     1      -2.479   1.270  -1.815  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.509   2.738  -1.505  1.00  0.00           C  
HETATM   23  N1  UNL     1      -1.767   3.035  -0.294  1.00  0.00           N  
HETATM   24  C21 UNL     1      -0.388   2.765  -0.228  1.00  0.00           C  
HETATM   25  O2  UNL     1       0.194   2.271  -1.227  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.451   3.038   0.984  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.916   2.775   0.659  1.00  0.00           C  
HETATM   28  N2  UNL     1       2.125   1.385   0.248  1.00  0.00           N  
HETATM   29  C24 UNL     1       1.875   0.308   1.109  1.00  0.00           C  
HETATM   30  O3  UNL     1       1.449   0.565   2.314  1.00  0.00           O  
HETATM   31  C25 UNL     1       2.048  -1.102   0.776  1.00  0.00           C  
HETATM   32  O4  UNL     1       1.599  -1.913   1.853  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.366  -1.575   0.281  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.747  -0.915  -1.019  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.209  -3.087   0.014  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.499  -1.414   1.296  1.00  0.00           C  
HETATM   37  O5  UNL     1       4.685  -0.105   1.651  1.00  0.00           O  
HETATM   38  P1  UNL     1       5.931   0.162   2.728  1.00  0.00           P  
HETATM   39  O6  UNL     1       6.427   1.601   2.587  1.00  0.00           O  
HETATM   40  O7  UNL     1       5.331   0.013   4.302  1.00  0.00           O  
HETATM   41  O8  UNL     1       7.216  -0.923   2.559  1.00  0.00           O  
HETATM   42  P2  UNL     1       8.196  -0.594   1.246  1.00  0.00           P  
HETATM   43  O9  UNL     1       7.523   0.335   0.247  1.00  0.00           O  
HETATM   44  O10 UNL     1       8.592  -2.062   0.457  1.00  0.00           O  
HETATM   45  O11 UNL     1       9.674   0.115   1.664  1.00  0.00           O  
HETATM   46  C30 UNL     1      10.235   0.830   0.622  1.00  0.00           C  
HETATM   47  C31 UNL     1      11.547   1.421   1.095  1.00  0.00           C  
HETATM   48  O12 UNL     1      12.397   0.404   1.472  1.00  0.00           O  
HETATM   49  C32 UNL     1      13.628   0.646   0.878  1.00  0.00           C  
HETATM   50  N3  UNL     1      14.469  -0.500   0.746  1.00  0.00           N  
HETATM   51  C33 UNL     1      15.799  -0.537   1.054  1.00  0.00           C  
HETATM   52  N4  UNL     1      16.225  -1.792   0.793  1.00  0.00           N  
HETATM   53  C34 UNL     1      15.181  -2.521   0.332  1.00  0.00           C  
HETATM   54  C35 UNL     1      15.064  -3.814  -0.071  1.00  0.00           C  
HETATM   55  N5  UNL     1      16.194  -4.648  -0.041  1.00  0.00           N  
HETATM   56  N6  UNL     1      13.872  -4.262  -0.489  1.00  0.00           N  
HETATM   57  C36 UNL     1      12.789  -3.468  -0.519  1.00  0.00           C  
HETATM   58  N7  UNL     1      12.904  -2.201  -0.123  1.00  0.00           N  
HETATM   59  C37 UNL     1      14.067  -1.710   0.300  1.00  0.00           C  
HETATM   60  C38 UNL     1      13.320   1.320  -0.445  1.00  0.00           C  
HETATM   61  O13 UNL     1      14.375   2.076  -0.909  1.00  0.00           O  
HETATM   62  C39 UNL     1      12.146   2.214  -0.012  1.00  0.00           C  
HETATM   63  O14 UNL     1      12.750   3.343   0.547  1.00  0.00           O  
HETATM   64  P3  UNL     1      12.352   4.763  -0.238  1.00  0.00           P  
HETATM   65  O15 UNL     1      11.863   5.760   0.785  1.00  0.00           O  
HETATM   66  O16 UNL     1      11.100   4.521  -1.357  1.00  0.00           O  
HETATM   67  O17 UNL     1      13.684   5.441  -1.029  1.00  0.00           O  
HETATM   68  H1  UNL     1     -18.018  -1.651   4.004  1.00  0.00           H  
HETATM   69  H2  UNL     1     -18.498  -2.078   2.363  1.00  0.00           H  
HETATM   70  H3  UNL     1     -19.614  -0.999   3.342  1.00  0.00           H  
HETATM   71  H4  UNL     1     -17.362   0.568   3.367  1.00  0.00           H  
HETATM   72  H5  UNL     1     -18.428   0.452   1.853  1.00  0.00           H  
HETATM   73  H6  UNL     1     -17.127  -1.319   0.989  1.00  0.00           H  
HETATM   74  H7  UNL     1     -16.044  -1.275   2.501  1.00  0.00           H  
HETATM   75  H8  UNL     1     -15.400   1.094   1.929  1.00  0.00           H  
HETATM   76  H9  UNL     1     -16.412   0.981   0.465  1.00  0.00           H  
HETATM   77  H10 UNL     1     -14.116   0.791  -0.040  1.00  0.00           H  
HETATM   78  H11 UNL     1     -15.122  -0.730  -0.479  1.00  0.00           H  
HETATM   79  H12 UNL     1     -13.354  -0.340   2.001  1.00  0.00           H  
HETATM   80  H13 UNL     1     -14.350  -1.820   1.612  1.00  0.00           H  
HETATM   81  H14 UNL     1     -11.975  -2.251   1.435  1.00  0.00           H  
HETATM   82  H15 UNL     1     -10.964  -2.308  -0.581  1.00  0.00           H  
HETATM   83  H16 UNL     1     -13.275  -0.438  -1.665  1.00  0.00           H  
HETATM   84  H17 UNL     1     -12.174  -0.514  -3.687  1.00  0.00           H  
HETATM   85  H18 UNL     1     -10.669  -2.468  -3.996  1.00  0.00           H  
HETATM   86  H19 UNL     1     -10.023  -2.300  -2.288  1.00  0.00           H  
HETATM   87  H20 UNL     1      -9.903  -0.295  -4.602  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.598  -1.301  -3.977  1.00  0.00           H  
HETATM   89  H22 UNL     1      -8.558   1.102  -3.190  1.00  0.00           H  
HETATM   90  H23 UNL     1     -10.072   0.869  -2.314  1.00  0.00           H  
HETATM   91  H24 UNL     1      -9.102  -1.013  -1.016  1.00  0.00           H  
HETATM   92  H25 UNL     1      -8.263   0.501  -0.685  1.00  0.00           H  
HETATM   93  H26 UNL     1      -6.714  -1.319  -0.952  1.00  0.00           H  
HETATM   94  H27 UNL     1      -7.419  -1.885  -2.465  1.00  0.00           H  
HETATM   95  H28 UNL     1      -6.572   0.279  -3.598  1.00  0.00           H  
HETATM   96  H29 UNL     1      -5.312  -0.690  -2.820  1.00  0.00           H  
HETATM   97  H30 UNL     1      -6.671   1.616  -1.296  1.00  0.00           H  
HETATM   98  H31 UNL     1      -5.218   1.817  -2.273  1.00  0.00           H  
HETATM   99  H32 UNL     1      -1.459   0.877  -1.951  1.00  0.00           H  
HETATM  100  H33 UNL     1      -3.000   1.062  -2.803  1.00  0.00           H  
HETATM  101  H34 UNL     1      -3.542   3.063  -1.345  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.061   3.294  -2.382  1.00  0.00           H  
HETATM  103  H36 UNL     1      -2.260   3.447   0.511  1.00  0.00           H  
HETATM  104  H37 UNL     1       0.359   4.105   1.249  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.130   2.430   1.833  1.00  0.00           H  
HETATM  106  H39 UNL     1       2.476   2.895   1.608  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.276   3.470  -0.112  1.00  0.00           H  
HETATM  108  H41 UNL     1       2.450   1.258  -0.714  1.00  0.00           H  
HETATM  109  H42 UNL     1       1.312  -1.307  -0.063  1.00  0.00           H  
HETATM  110  H43 UNL     1       1.699  -2.862   1.622  1.00  0.00           H  
HETATM  111  H44 UNL     1       4.366  -1.684  -1.584  1.00  0.00           H  
HETATM  112  H45 UNL     1       4.348  -0.004  -0.859  1.00  0.00           H  
HETATM  113  H46 UNL     1       2.899  -0.735  -1.705  1.00  0.00           H  
HETATM  114  H47 UNL     1       2.185  -3.324  -0.304  1.00  0.00           H  
HETATM  115  H48 UNL     1       3.908  -3.366  -0.803  1.00  0.00           H  
HETATM  116  H49 UNL     1       3.431  -3.678   0.907  1.00  0.00           H  
HETATM  117  H50 UNL     1       4.152  -1.973   2.206  1.00  0.00           H  
HETATM  118  H51 UNL     1       5.415  -1.898   0.953  1.00  0.00           H  
HETATM  119  H52 UNL     1       5.047   0.895   4.684  1.00  0.00           H  
HETATM  120  H53 UNL     1       8.083  -2.786   0.891  1.00  0.00           H  
HETATM  121  H54 UNL     1       9.548   1.585   0.194  1.00  0.00           H  
HETATM  122  H55 UNL     1      10.471   0.113  -0.214  1.00  0.00           H  
HETATM  123  H56 UNL     1      11.296   2.105   1.936  1.00  0.00           H  
HETATM  124  H57 UNL     1      14.142   1.422   1.497  1.00  0.00           H  
HETATM  125  H58 UNL     1      16.375   0.290   1.433  1.00  0.00           H  
HETATM  126  H59 UNL     1      16.041  -5.651   0.243  1.00  0.00           H  
HETATM  127  H60 UNL     1      17.144  -4.297  -0.287  1.00  0.00           H  
HETATM  128  H61 UNL     1      11.838  -3.887  -0.871  1.00  0.00           H  
HETATM  129  H62 UNL     1      12.928   0.627  -1.200  1.00  0.00           H  
HETATM  130  H63 UNL     1      14.941   1.521  -1.482  1.00  0.00           H  
HETATM  131  H64 UNL     1      11.500   2.447  -0.857  1.00  0.00           H  
HETATM  132  H65 UNL     1      10.300   5.069  -1.146  1.00  0.00           H  
HETATM  133  H66 UNL     1      14.102   6.109  -0.418  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8    8   81
CONECT    8    9   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   99  100
CONECT   22   23  101  102
CONECT   23   24  103
CONECT   24   25   25   26
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29  108
CONECT   29   30   30   31
CONECT   31   32   33  109
CONECT   32  110
CONECT   33   34   35   36
CONECT   34  111  112  113
CONECT   35  114  115  116
CONECT   36   37  117  118
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  119
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  120
CONECT   45   46
CONECT   46   47  121  122
CONECT   47   48   62  123
CONECT   48   49
CONECT   49   50   60  124
CONECT   50   51   59
CONECT   51   52   52  125
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  126  127
CONECT   56   57   57
CONECT   57   58  128
CONECT   58   59   59
CONECT   60   61   62  129
CONECT   61  130
CONECT   62   63  131
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  132
CONECT   67  133
END

HMDB0112238
     RDKit          3D
(9Z,11Z)-Octadecadienoyl-CoA
133135  0  0  0  0  0  0  0  0999 V2000
  -18.5680   -1.2589    3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7761   -0.0869    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6220   -0.6928    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7709    0.3781    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5909   -0.1651    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7003   -1.0070    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5172   -1.6412    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977   -1.6942   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3822   -1.0132   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7469   -1.0617   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4899   -1.7720   -3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5048   -0.7475   -3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1676    0.3258   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667   -0.2484   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.9516   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -0.0715   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793    1.0583   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.5025   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.1224    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.3496   -0.5031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.2696   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    2.7379   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    3.0350   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.7649   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.2711   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    3.0376    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    2.7754    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.3846    0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.3085    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.5648    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1022    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5986   -1.9133    1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.5753    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.9151   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -3.0870    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.4144    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.1052    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.1624    2.7281 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4273    1.6015    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.0131    4.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   -0.9232    2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -0.5941    1.2463 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5226    0.3348    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -2.0615    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    0.1146    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353    0.8302    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474    1.4209    1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3967    0.4038    1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    0.6457    0.8777 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4688   -0.5003    0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993   -0.5374    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255   -1.7922    0.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1808   -2.5210    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0644   -3.8139   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1944   -4.6483   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8716   -4.2621   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888   -3.4679   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9038   -2.2011   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667   -1.7096    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    1.3197   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3746    2.0758   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    2.2137   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7500    3.3431    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3524    4.7628   -0.2377 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.8628    5.7604    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.5205   -1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    5.4409   -1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0184   -1.6511    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4983   -2.0779    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6137   -0.9990    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3620    0.5682    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4277    0.4518    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1265   -1.3192    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0439   -1.2749    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4000    1.0944    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4123    0.9806    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1161    0.7915   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1218   -0.7301   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3542   -0.3403    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3497   -1.8203    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9748   -2.2511    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9638   -2.3077   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2749   -0.4376   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1735   -0.5136   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6687   -2.4680   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228   -2.3005   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -0.2947   -4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977   -1.3015   -3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584    1.1017   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0719    0.8689   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024   -1.0134   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2631    0.5010   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -1.3188   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -1.8853   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716    0.2790   -3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -0.6899   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711    1.6156   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    1.8171   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    0.8767   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.0622   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    3.0633   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    3.2940   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    3.4472    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    4.1047    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    2.4304    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.8947    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    3.4697   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.2581   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3067   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8625    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.6841   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -0.0041   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.7350   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -3.3242   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -3.3656   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -3.6782    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -1.9735    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8976    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.8950    4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -2.7856    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    1.5852    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707    0.1129   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    2.1045    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1421    1.4222    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3751    0.2901    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0412   -5.6515    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1442   -4.2968   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384   -3.8871   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277    0.6269   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409    1.5214   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4997    2.4471   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    5.0692   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1025    6.1089   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 20 21  1  0
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 27 28  1  0
 28 29  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9Z,11Z)-Octadecadienoyl-coenzyme A	HMDB
CoA(18:2(9Z,11Z))	HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	HMDB
CoA(18:2(9Z,11Z))	SMPDB, HMDB
(9Z,11Z)-Octadecadienoyl-CoA	SMPDB

Chemical Formula

C₃₉H₆₆N₇O₁₇P₃S

Average Molecular Weight

1029.97

Monoisotopic Molecular Weight

1029.344875861

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,11Z)-octadeca-9,11-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-,12-11-/t28-,32-,33-,34+,38-/m1/s1

InChI Key

AHZCZESKRQDJSS-ULPQMKJOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.85	ALOGPS
logP	0.76	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	248.08 m³·mol⁻¹	ChemAxon
Polarizability	104 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	268.811	30932474
DeepCCS	[M-H]-	267.158	30932474
DeepCCS	[M-2H]-	302.149	30932474
DeepCCS	[M+Na]+	276.325	30932474
AllCCS	[M+H]+	296.9	32859911
AllCCS	[M+H-H2O]+	297.4	32859911
AllCCS	[M+NH4]+	296.3	32859911
AllCCS	[M+Na]+	296.1	32859911
AllCCS	[M-H]-	304.4	32859911
AllCCS	[M+Na-2H]-	310.5	32859911
AllCCS	[M+HCOO]-	317.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.08 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3200.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	122.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	707.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	869.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1227.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	753.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1061.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	64.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 10V, Positive-QTOF	splash10-000i-4902020200-9e38d899c8abe14ccd7e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 20V, Positive-QTOF	splash10-000i-1913140000-b10d9d98c5277c0902d2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 40V, Positive-QTOF	splash10-000i-1900010000-cfc69b9dba0a949d3f70	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 10V, Negative-QTOF	splash10-07gi-9751431400-b0b650d56e95ea5d0f99	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 20V, Negative-QTOF	splash10-001i-5920211000-ec0c563c63fc297607e2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-ef79cde8dc1fcd7be49f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 10V, Negative-QTOF	splash10-004i-9000000000-a433e7f247fac78f1463	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 20V, Negative-QTOF	splash10-004i-9010201301-2c593dc83ccc144d782d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 40V, Negative-QTOF	splash10-004r-9003501308-bad15c37dbaa61bc970b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 10V, Positive-QTOF	splash10-001i-9000000000-1bca4c9e1eac3b1d1451	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 20V, Positive-QTOF	splash10-01p9-7900100548-78d2c4331c364a3507e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11Z)-Octadecadienoyl-CoA 40V, Positive-QTOF	splash10-00di-0200790000-2f4f3017bc8c26a0ffd6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/18:2(9Z,11Z))		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-15:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-21:0)		Not Available